Br2Si
Br2Si is a metastable semiconducting compound containing silicon and bromine that is investigated for its potential applications in advanced anode materials.
About Br2Si
Br2Si is a metastable binary compound composed of silicon and bromine. As a semiconducting material, it represents a specialized niche within the broader family of silicon-based compounds, characterized by its distinct chemical bonding and structural complexity.
Its significance lies in its potential utility within the field of silicon anode materials, where researchers study its electronic properties to improve energy storage technologies. Despite its metastability, it remains a subject of interest for understanding phase stability and material synthesis in advanced electronics.
Key Properties
Cross-validated computational properties for Br2Si, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Br2Si. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Br2Si, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.36 | 0.0339 | -3.917 | 2.83 |
| P21/c (No. 14) | monoclinic | 2.74 | 0.0392 | -3.911 | 2.52 |
| I4/mmm (No. 139) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.38 |
| No. 0 | unknown | — | — | — | 0.58 |
| — | — | — | — | — | 2.60 |
Applications
Where Br2Si is used.
Frequently Asked Questions
Common questions about Br2Si, answered from cross-validated data.
What is Br2Si?
Br2Si is a metastable semiconducting compound containing silicon and bromine that is investigated for its potential applications in advanced anode materials.
What is Br2Si used for?
What is the band gap of Br2Si?
Is Br2Si a metal, semiconductor, or insulator?
Is Br2Si thermodynamically stable?
What is the crystal structure of Br2Si?
What is the density of Br2Si?
How many polymorphs of Br2Si are known?
What elements does Br2Si contain?
Where does the data for Br2Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon-based materials, Br2Si occupies a distinct position compared to more conventional members like Si or MoSi2. While compounds such as Mg2Si or BaSi2 are often studied for their established thermoelectric or structural properties, Br2Si is distinguished by its unique chemical composition and metastable nature, highlighting the structural variety possible when silicon is paired with halogen elements.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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